2-benzyl-2-(4-bromophenyl)but-3-enenitrile

C17H14BrN — CID 122229234

IUPAC2-benzyl-2-(4-bromophenyl)but-3-enenitrile
SMILESC=CC(C#N)(Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN/c1-2-17(13-19,12-14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h2-11H,1,12H2
InChIKeyIYSAAXPTOOMFML-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.64
Rot. Bonds4

About 2-benzyl-2-(4-bromophenyl)but-3-enenitrile

2-benzyl-2-(4-bromophenyl)but-3-enenitrile (PubChem CID 122229234) has the molecular formula C17H14BrN and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-benzyl-2-(4-bromophenyl)but-3-enenitrile.

Molecular Properties

Compound Name2-benzyl-2-(4-bromophenyl)but-3-enenitrile
PubChem CID122229234
Molecular FormulaC17H14BrN
Molecular Weight312.21 g/mol
Exact Mass311.03
IUPAC Name2-benzyl-2-(4-bromophenyl)but-3-enenitrile
SMILESC=CC(C#N)(Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN/c1-2-17(13-19,12-14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h2-11H,1,12H2
InChIKeyIYSAAXPTOOMFML-UHFFFAOYSA-N
XLogP4.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(4-bromophenyl)but-3-enenitrile?
The IUPAC name of 2-benzyl-2-(4-bromophenyl)but-3-enenitrile (CID 122229234) is 2-benzyl-2-(4-bromophenyl)but-3-enenitrile.
What is the SMILES notation for 2-benzyl-2-(4-bromophenyl)but-3-enenitrile?
The canonical SMILES for 2-benzyl-2-(4-bromophenyl)but-3-enenitrile is C=CC(C#N)(Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 2-benzyl-2-(4-bromophenyl)but-3-enenitrile?
The InChIKey is IYSAAXPTOOMFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN/c1-2-17(13-19,12-14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h2-11H,1,12H2.
What are the key properties of 2-benzyl-2-(4-bromophenyl)but-3-enenitrile?
2-benzyl-2-(4-bromophenyl)but-3-enenitrile has a molecular weight of 312.21 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(4-bromophenyl)but-3-enenitrile is sourced from PubChem (CID 122229234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).